(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

C19H21NO6 — CID 6569514

IUPAC(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C19H21NO6/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-6-4-5-13(20)18(22)23/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyQHINZRLGOWBIBL-CYBMUJFWSA-N
MW359.38 g/mol
LogP2.17
Rot. Bonds4

About (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 6569514) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID6569514
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C19H21NO6/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-6-4-5-13(20)18(22)23/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyQHINZRLGOWBIBL-CYBMUJFWSA-N
XLogP2.17
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 6569514) is (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is Cc1cc(OCC(=O)N2CCC[C@@H]2C(=O)O)c2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QHINZRLGOWBIBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO6/c1-10-7-14(17-11(2)12(3)19(24)26-15(17)8-10)25-9-16(21)20-6-4-5-13(20)18(22)23/h7-8,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,4,7-trimethyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6569514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).